The functionalization of molecules by cleaving inert carbon–carbon single bonds is regarded as a great synthetic challenge due to their inherent stability. In recent years …
PA Cox, M Reid, AG Leach, AD Campbell… - Journal of the …, 2017 - ACS Publications
Pioneering studies by Kuivila, published more than 50 years ago, suggested ipso protonation of the boronate as the mechanism for base-catalyzed protodeboronation of …
DA Cagan, D Bím, B Silva… - Journal of the …, 2022 - ACS Publications
Ni 2, 2′–bipyridine (bpy) complexes are commonly employed photoredox catalysts of bond- forming reactions in organic chemistry. However, the mechanisms by which they operate are …
The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the …
Selective reactions on structures of high complexity can move beyond the mind's eye and proof-of-principle. Enhanced understanding of noncovalent interactions and their …
Computational high-throughput screening is an essential tool for catalyst design, limited primarily by the efficiency with which accurate predictions can be made. In bulk …
Advances in density functional theory (DFT) mean that it is now possible to study catalytic reactions with sufficient accuracy that the results compare favourably with experiment. These …
Bio-oil is a potential liquid fuel source which can be produced through the pyrolysis of biomass. Catalytic deoxygenation is an instrumental step for the defunctionalization of bio …
JB Metternich, DG Artiukhin, MC Holland… - The Journal of …, 2017 - ACS Publications
Iteratively executed with exquisite spatial and temporal control, the selective isomerization of polarized alkenes underpins a plethora of complex biological processes ranging from …